CID 61304294

1053618-29-3

Structural Information

Molecular Formula
C13H27NO2
SMILES
CCCCCCCCOC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-16-13(15)12(14)11(2)3/h11-12H,4-10,14H2,1-3H3/t12-/m0/s1
InChIKey
XNHNEYDGXNIRRV-LBPRGKRZSA-N
Compound name
octyl (2S)-2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

229.20418 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.21146 162.1
[M+Na]+ 252.19340 165.2
[M-H]- 228.19690 160.8
[M+NH4]+ 247.23800 179.6
[M+K]+ 268.16734 164.5
[M+H-H2O]+ 212.20144 155.9
[M+HCOO]- 274.20238 181.7
[M+CH3COO]- 288.21803 197.4
[M+Na-2H]- 250.17885 160.7
[M]+ 229.20363 164.3
[M]- 229.20473 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe